3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol

C14H17N3O3S — CID 106307225

IUPAC3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc2c(NCCSCCCO)ccnc12
InChIInChI=1S/C14H17N3O3S/c18-8-2-9-21-10-7-15-12-5-6-16-14-11(12)3-1-4-13(14)17(19)20/h1,3-6,18H,2,7-10H2,(H,15,16)
InChIKeyMNTUBVUOECLBFA-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.67
Rot. Bonds8

About 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106307225) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106307225
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc2c(NCCSCCCO)ccnc12
InChIInChI=1S/C14H17N3O3S/c18-8-2-9-21-10-7-15-12-5-6-16-14-11(12)3-1-4-13(14)17(19)20/h1,3-6,18H,2,7-10H2,(H,15,16)
InChIKeyMNTUBVUOECLBFA-UHFFFAOYSA-N
XLogP2.67
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
4-[(8-nitroquinolin-4-yl)amino]pentan-1-ol
CID 83060786
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
8-nitro-N-(2H-tetrazol-5-ylmethyl)quinolin-4-amine
CID 83066870
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
2-methyl-1-[(8-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106290733
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106307225) is 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol is O=[N+]([O-])c1cccc2c(NCCSCCCO)ccnc12.
What is the InChIKey of 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is MNTUBVUOECLBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-8-2-9-21-10-7-15-12-5-6-16-14-11(12)3-1-4-13(14)17(19)20/h1,3-6,18H,2,7-10H2,(H,15,16).
What are the key properties of 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 307.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8-nitroquinolin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106307225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).